2-Oxovaleric Acid - ≥95%(GC) , CAS No.1821-02-9

CAS: 1821-02-9 Cat. No.: O159954 Formula: C₅H₈O₃ Molecular Weight: 116.12 Beilstein Registry Number: 635884 EC Number: 217-340-2

GRADE & PURITY ≥95%(GC)

Synonyms

Pentanoic acid, 2-oxo- | 2-Oxo-n-valeric acid | 2-Oxopentanoic acid | 2-oxo-pentanoic acid | alpha-Oxovaleric acid | CHEBI:33033 | LS-13052 | 2-oxo-Pentanoate | EINECS 217-340-2 | InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8 | MFCD00066435 | Pentanoi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Pentanoic acid, 2-oxo- | 2-Oxo-n-valeric acid | 2-Oxopentanoic acid | 2-oxo-pentanoic acid | alpha-Oxovaleric acid | CHEBI:33033 | LS-13052 | 2-oxo-Pentanoate | EINECS 217-340-2 | InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8 | MFCD00066435 | Pentanoi

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(GC)

Names and Identifiers

Pubchem Sid

504754825

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754825

Canonical Smiles

CCCC(=O)C(=O)O

IUPAC Name

2-oxopentanoic acid

InChIKey

KDVFRMMRZOCFLS-UHFFFAOYSA-N

INCHI

1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

Isomeric SMILES

CCCC(=O)C(=O)O

WGK Germany

3

Molecular Weight

116.12

Beilstein

635884

Reaxy-Rn

635884

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635884&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Methyl-branched fatty acids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• External Descriptors: Oxo fatty acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；heat sensitive
• x_refractive_index: 1.43
• x_flash_point_drop_fahrenheit: 201.2 °F
• x_flash_point_drop_centigrade: 94 °C
• x_boil_point_char: 88-90°C/12mmHg
• x_melt_point_char: 7-9 °C
• Molecular Weight: 116.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 106.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1821-02-9, the molecular formula is C5H8O3, and the molecular weight is 116.12 g/mol. InChIKey KDVFRMMRZOCFLS-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.